@MOLECULE 2,4-diamino-6-(3-formylphenyl)-7h-pyrrolo[2,3-d]pyrimidine-5-carbonitrile 31 33 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O -6.0213 -1.4951 0.7996 O.2 1 UNL1 -0.4210 2 C -4.8203 -1.5730 0.8971 C.2 1 UNL1 0.3348 3 C -3.9205 -0.6187 0.2094 C.ar 1 UNL1 -0.1713 4 C -2.5375 -0.7598 0.3208 C.ar 1 UNL1 -0.0963 5 C -4.4668 0.4229 -0.5426 C.ar 1 UNL1 -0.0553 6 C -3.6270 1.3333 -1.1822 C.ar 1 UNL1 -0.1731 7 C -2.2462 1.1997 -1.0746 C.ar 1 UNL1 -0.0800 8 C -1.6983 0.1495 -0.3267 C.ar 1 UNL1 -0.0617 9 C -0.2550 0.0340 -0.2149 C.ar 1 UNL1 0.1278 10 N 0.3986 -1.1973 -0.4021 N.ar 1 UNL1 -0.3645 11 C 1.7621 -0.9947 -0.2330 C.ar 1 UNL1 0.3813 12 N 2.7194 -1.9434 -0.3354 N.ar 1 UNL1 -0.6014 13 C 3.9845 -1.4599 -0.1053 C.ar 1 UNL1 0.5916 14 N 5.0126 -2.3559 -0.1824 N.pl3 1 UNL1 -0.5762 15 N 4.3282 -0.1608 0.1987 N.ar 1 UNL1 -0.6394 16 C 3.3350 0.7652 0.2893 C.ar 1 UNL1 0.5084 17 N 3.7198 2.0382 0.5839 N.pl3 1 UNL1 -0.5698 18 C 1.9817 0.3867 0.0761 C.ar 1 UNL1 -0.3492 19 C 0.6915 1.0136 0.0787 C.ar 1 UNL1 -0.0879 20 C 0.4765 2.3721 0.3481 C.1 1 UNL1 0.1498 21 N 0.3645 3.5056 0.5627 N.1 1 UNL1 -0.2623 22 H -4.3590 -2.3628 1.5053 H 1 UNL1 0.1157 23 H -2.1121 -1.5651 0.9208 H 1 UNL1 0.1594 24 H -5.5541 0.5178 -0.6212 H 1 UNL1 0.1741 25 H -4.0514 2.1508 -1.7646 H 1 UNL1 0.1641 26 H -1.5861 1.9130 -1.5730 H 1 UNL1 0.1669 27 H -0.0317 -2.0595 -0.6636 H 1 UNL1 0.3357 28 H 4.8286 -3.3137 -0.4020 H 1 UNL1 0.3256 29 H 5.9532 -2.0544 -0.0287 H 1 UNL1 0.3257 30 H 4.6883 2.2503 0.7342 H 1 UNL1 0.3247 31 H 3.0497 2.7738 0.6862 H 1 UNL1 0.3241 @BOND 1 25 6 1 2 26 7 1 3 6 7 ar 4 6 5 ar 5 7 8 ar 6 27 10 1 7 24 5 1 8 5 3 ar 9 10 11 ar 10 10 9 ar 11 28 14 1 12 12 11 ar 13 12 13 ar 14 8 9 1 15 8 4 ar 16 11 18 ar 17 9 19 ar 18 14 13 1 19 14 29 1 20 13 15 ar 21 18 19 ar 22 18 16 ar 23 19 20 1 24 15 16 ar 25 3 4 ar 26 3 2 1 27 16 17 1 28 4 23 1 29 20 21 3 30 17 31 1 31 17 30 1 32 1 2 2 33 2 22 1